7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

C28H17F4NO5S — CID 59240826

IUPAC7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)cc3oc(=O)c(Sc4ccccc4C(F)(F)F)c(O)c3c2=O)cc1
InChIInChI=1S/C28H17F4NO5S/c1-37-18-12-10-17(11-13-18)33-20(15-6-8-16(29)9-7-15)14-21-23(26(33)35)24(34)25(27(36)38-21)39-22-5-3-2-4-19(22)28(30,31)32/h2-14,34H,1H3
InChIKeyBVOJJEDRIXYLBK-UHFFFAOYSA-N
MW555.51 g/mol
LogP6.63
Rot. Bonds5

About 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240826) has the molecular formula C28H17F4NO5S and a molecular weight of 555.51 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240826
Molecular FormulaC28H17F4NO5S
Molecular Weight555.51 g/mol
Exact Mass555.08
IUPAC Name7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)cc3oc(=O)c(Sc4ccccc4C(F)(F)F)c(O)c3c2=O)cc1
InChIInChI=1S/C28H17F4NO5S/c1-37-18-12-10-17(11-13-18)33-20(15-6-8-16(29)9-7-15)14-21-23(26(33)35)24(34)25(27(36)38-21)39-22-5-3-2-4-19(22)28(30,31)32/h2-14,34H,1H3
InChIKeyBVOJJEDRIXYLBK-UHFFFAOYSA-N
XLogP6.63
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (CID 59240826) is 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is COc1ccc(-n2c(-c3ccc(F)cc3)cc3oc(=O)c(Sc4ccccc4C(F)(F)F)c(O)c3c2=O)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is BVOJJEDRIXYLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4NO5S/c1-37-18-12-10-17(11-13-18)33-20(15-6-8-16(29)9-7-15)14-21-23(26(33)35)24(34)25(27(36)38-21)39-22-5-3-2-4-19(22)28(30,31)32/h2-14,34H,1H3.
What are the key properties of 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 555.51 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-4-hydroxy-6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).